Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 02:27:55 UTC |
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Updated at | 2022-09-12 02:27:55 UTC |
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NP-MRD ID | NP0323195 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,5s,6s,9s,13s,16s,18r)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-11-ene-4,8-dione |
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Description | (1S,2S,5S,6S,9S,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-11-ene-4,8-dione belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,2s,5s,6s,9s,13s,16s,18r)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-11-ene-4,8-dione is found in Cucumaria echinata. Based on a literature review very few articles have been published on (1S,2S,5S,6S,9S,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-11-ene-4,8-dione. |
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Structure | CC(C)CC(=O)C[C@]1(C)OC(=O)[C@]23CC=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@]2(C)CC(=O)[C@H]13 InChI=1S/C30H44O5/c1-17(2)14-18(31)15-29(7)24-21(32)16-28(6)20-8-9-22-26(3,4)23(33)11-12-27(22,5)19(20)10-13-30(24,28)25(34)35-29/h10,17,20,22-24,33H,8-9,11-16H2,1-7H3/t20-,22+,23+,24-,27-,28+,29+,30-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H44O5 |
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Average Mass | 484.6770 Da |
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Monoisotopic Mass | 484.31887 Da |
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IUPAC Name | (1S,2S,5S,6S,9S,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-ene-4,8-dione |
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Traditional Name | (1S,2S,5S,6S,9S,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-ene-4,8-dione |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC(=O)C[C@]1(C)OC(=O)[C@]23CC=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@]2(C)CC(=O)[C@H]13 |
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InChI Identifier | InChI=1S/C30H44O5/c1-17(2)14-18(31)15-29(7)24-21(32)16-28(6)20-8-9-22-26(3,4)23(33)11-12-27(22,5)19(20)10-13-30(24,28)25(34)35-29/h10,17,20,22-24,33H,8-9,11-16H2,1-7H3/t20-,22+,23+,24-,27-,28+,29+,30-/m1/s1 |
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InChI Key | DJAHIVDJTCFVML-OJWHKHGYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Hydroxy bile acid, alcohol, or derivatives
- Monohydroxy bile acid, alcohol, or derivatives
- Bile acid, alcohol, or derivatives
- Steroid lactone
- 3-hydroxysteroid
- Hydroxysteroid
- 3-beta-hydroxysteroid
- 16-oxosteroid
- Oxosteroid
- Steroid
- Gamma butyrolactone
- Cyclic alcohol
- Tetrahydrofuran
- Lactone
- Ketone
- Carboxylic acid ester
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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